CID 174092874

C30H32BNS2 — CID 174092874

IUPAC—
SMILES[B]CCCCc1ccc(-c2cc(/C(C)=C(/C)c3csc(-c4ccc(CN)cc4)c3)c(C)s2)cc1
InChIInChI=1S/C30H32BNS2/c1-20(27-16-29(33-19-27)25-13-9-24(18-32)10-14-25)21(2)28-17-30(34-22(28)3)26-11-7-23(8-12-26)6-4-5-15-31/h7-14,16-17,19H,4-6,15,18,32H2,1-3H3/b21-20-
InChIKeyXNGXKVUVIRZLEM-MRCUWXFGSA-N
MW481.54 g/mol
LogP8.77
Rot. Bonds9

About CID 174092874

CID 174092874 (PubChem CID 174092874) has the molecular formula C30H32BNS2 and a molecular weight of 481.54 g/mol.

Molecular Properties

Compound NameCID 174092874
PubChem CID174092874
Molecular FormulaC30H32BNS2
Molecular Weight481.54 g/mol
Exact Mass481.21
IUPAC Name—
SMILES[B]CCCCc1ccc(-c2cc(/C(C)=C(/C)c3csc(-c4ccc(CN)cc4)c3)c(C)s2)cc1
InChIInChI=1S/C30H32BNS2/c1-20(27-16-29(33-19-27)25-13-9-24(18-32)10-14-25)21(2)28-17-30(34-22(28)3)26-11-7-23(8-12-26)6-4-5-15-31/h7-14,16-17,19H,4-6,15,18,32H2,1-3H3/b21-20-
InChIKeyXNGXKVUVIRZLEM-MRCUWXFGSA-N
XLogP8.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174092951
CID 174092951
4-hexyl-2-(4-methylphenyl)thiophene
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[4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
CID 151297106
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
[4-(4-hexyl-1,3-thiazol-2-yl)phenyl]methanamine
CID 102625963
5-(4-benzylphenyl)thiophene-3-carboxylic acid
CID 79692056
1-(5-fluoropentyl)-4-methylbenzene
CID 172812127
[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
CID 58112094
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
5-[4-(aminomethyl)phenyl]thiophene-2-carboxylic acid
CID 150344942
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
CID 150718553

Frequently Asked Questions

What is the IUPAC name of CID 174092874?
The IUPAC name of CID 174092874 (CID 174092874) is not available.
What is the SMILES notation for CID 174092874?
The canonical SMILES for CID 174092874 is [B]CCCCc1ccc(-c2cc(/C(C)=C(/C)c3csc(-c4ccc(CN)cc4)c3)c(C)s2)cc1.
What is the InChIKey of CID 174092874?
The InChIKey is XNGXKVUVIRZLEM-MRCUWXFGSA-N. The full InChI is InChI=1S/C30H32BNS2/c1-20(27-16-29(33-19-27)25-13-9-24(18-32)10-14-25)21(2)28-17-30(34-22(28)3)26-11-7-23(8-12-26)6-4-5-15-31/h7-14,16-17,19H,4-6,15,18,32H2,1-3H3/b21-20-.
What are the key properties of CID 174092874?
CID 174092874 has a molecular weight of 481.54 g/mol, XLogP of 8.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092874 is sourced from PubChem (CID 174092874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).